SCS-C000351

penilumamide B

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: pteridine alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus sp. (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

South China Sea

DOI: 10.1021/np5001686 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

500.5 Da

Threshold ≤ 500

ALogP

0.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C22H24N6O6S

Molecular Weight:

500.5000 Da

SMILES:

COC(=O)c1ccccc1NC(=O)[C@H](CCSC)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C

InChIKey:

                        BOEKMUKDDSBLKQ-AWEZNQCLSA-N
                        
                    

InChI:

InChI=1S/C22H24N6O6S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-35-4)18(29)25-13-8-6-5-7-12(13)21(32)34-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1

Calculated Properties

ALogP:

0.304 lipophilicity

TPSA:

154.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000351

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

pteridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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